4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

C26H24FN5O5S — CID 98096231

About 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98096231) has the molecular formula C26H24FN5O5S and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98096231
• Molecular Formula: C26H24FN5O5S
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.15
• IUPAC Name: 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)cc1
• InChI: InChI=1S/C26H24FN5O5S/c1-14-3-12-19(37-14)22(25(34)30-13-15-4-6-16(27)7-5-15)32(17-8-10-18(36-2)11-9-17)26(35)23-20(28)21(24(29)33)31-38-23/h3-12,22H,13,28H2,1-2H3,(H2,29,33)(H,30,34)/t22-/m0/s1
• InChIKey: CZZTZSAERFBCIR-QFIPXVFZSA-N
• XLogP: 3.58
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98096231) is 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)cc1.

What is the InChIKey of 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is CZZTZSAERFBCIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24FN5O5S/c1-14-3-12-19(37-14)22(25(34)30-13-15-4-6-16(27)7-5-15)32(17-8-10-18(36-2)11-9-17)26(35)23-20(28)21(24(29)33)31-38-23/h3-12,22H,13,28H2,1-2H3,(H2,29,33)(H,30,34)/t22-/m0/s1.

What are the key properties of 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 537.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98096231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).